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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: None
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 dummy_mask,cutoff_mask;
106 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
107 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
108 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
122 charge = mdatoms->chargeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
127 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
128 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
130 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
131 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
132 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
133 qq00 = _fjsp_mul_v2r8(iq0,jq0);
134 qq01 = _fjsp_mul_v2r8(iq0,jq1);
135 qq02 = _fjsp_mul_v2r8(iq0,jq2);
136 qq10 = _fjsp_mul_v2r8(iq1,jq0);
137 qq11 = _fjsp_mul_v2r8(iq1,jq1);
138 qq12 = _fjsp_mul_v2r8(iq1,jq2);
139 qq20 = _fjsp_mul_v2r8(iq2,jq0);
140 qq21 = _fjsp_mul_v2r8(iq2,jq1);
141 qq22 = _fjsp_mul_v2r8(iq2,jq2);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
169 fix0 = _fjsp_setzero_v2r8();
170 fiy0 = _fjsp_setzero_v2r8();
171 fiz0 = _fjsp_setzero_v2r8();
172 fix1 = _fjsp_setzero_v2r8();
173 fiy1 = _fjsp_setzero_v2r8();
174 fiz1 = _fjsp_setzero_v2r8();
175 fix2 = _fjsp_setzero_v2r8();
176 fiy2 = _fjsp_setzero_v2r8();
177 fiz2 = _fjsp_setzero_v2r8();
179 /* Reset potential sums */
180 velecsum = _fjsp_setzero_v2r8();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
196 /* Calculate displacement vector */
197 dx00 = _fjsp_sub_v2r8(ix0,jx0);
198 dy00 = _fjsp_sub_v2r8(iy0,jy0);
199 dz00 = _fjsp_sub_v2r8(iz0,jz0);
200 dx01 = _fjsp_sub_v2r8(ix0,jx1);
201 dy01 = _fjsp_sub_v2r8(iy0,jy1);
202 dz01 = _fjsp_sub_v2r8(iz0,jz1);
203 dx02 = _fjsp_sub_v2r8(ix0,jx2);
204 dy02 = _fjsp_sub_v2r8(iy0,jy2);
205 dz02 = _fjsp_sub_v2r8(iz0,jz2);
206 dx10 = _fjsp_sub_v2r8(ix1,jx0);
207 dy10 = _fjsp_sub_v2r8(iy1,jy0);
208 dz10 = _fjsp_sub_v2r8(iz1,jz0);
209 dx11 = _fjsp_sub_v2r8(ix1,jx1);
210 dy11 = _fjsp_sub_v2r8(iy1,jy1);
211 dz11 = _fjsp_sub_v2r8(iz1,jz1);
212 dx12 = _fjsp_sub_v2r8(ix1,jx2);
213 dy12 = _fjsp_sub_v2r8(iy1,jy2);
214 dz12 = _fjsp_sub_v2r8(iz1,jz2);
215 dx20 = _fjsp_sub_v2r8(ix2,jx0);
216 dy20 = _fjsp_sub_v2r8(iy2,jy0);
217 dz20 = _fjsp_sub_v2r8(iz2,jz0);
218 dx21 = _fjsp_sub_v2r8(ix2,jx1);
219 dy21 = _fjsp_sub_v2r8(iy2,jy1);
220 dz21 = _fjsp_sub_v2r8(iz2,jz1);
221 dx22 = _fjsp_sub_v2r8(ix2,jx2);
222 dy22 = _fjsp_sub_v2r8(iy2,jy2);
223 dz22 = _fjsp_sub_v2r8(iz2,jz2);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
227 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
228 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
229 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
230 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
231 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
232 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
233 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
234 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
236 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
237 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
238 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
239 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
240 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
241 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
242 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
243 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
244 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
246 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
247 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
248 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
249 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
250 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
251 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
252 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
253 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
254 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
256 fjx0 = _fjsp_setzero_v2r8();
257 fjy0 = _fjsp_setzero_v2r8();
258 fjz0 = _fjsp_setzero_v2r8();
259 fjx1 = _fjsp_setzero_v2r8();
260 fjy1 = _fjsp_setzero_v2r8();
261 fjz1 = _fjsp_setzero_v2r8();
262 fjx2 = _fjsp_setzero_v2r8();
263 fjy2 = _fjsp_setzero_v2r8();
264 fjz2 = _fjsp_setzero_v2r8();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* COULOMB ELECTROSTATICS */
271 velec = _fjsp_mul_v2r8(qq00,rinv00);
272 felec = _fjsp_mul_v2r8(velec,rinvsq00);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _fjsp_add_v2r8(velecsum,velec);
279 /* Update vectorial force */
280 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
281 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
282 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
284 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
285 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
286 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 /* COULOMB ELECTROSTATICS */
293 velec = _fjsp_mul_v2r8(qq01,rinv01);
294 felec = _fjsp_mul_v2r8(velec,rinvsq01);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _fjsp_add_v2r8(velecsum,velec);
301 /* Update vectorial force */
302 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
303 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
304 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
306 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
307 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
308 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 /* COULOMB ELECTROSTATICS */
315 velec = _fjsp_mul_v2r8(qq02,rinv02);
316 felec = _fjsp_mul_v2r8(velec,rinvsq02);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velecsum = _fjsp_add_v2r8(velecsum,velec);
323 /* Update vectorial force */
324 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
325 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
326 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
328 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
329 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
330 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 /* COULOMB ELECTROSTATICS */
337 velec = _fjsp_mul_v2r8(qq10,rinv10);
338 felec = _fjsp_mul_v2r8(velec,rinvsq10);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _fjsp_add_v2r8(velecsum,velec);
345 /* Update vectorial force */
346 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
347 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
348 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
350 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
351 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
352 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* COULOMB ELECTROSTATICS */
359 velec = _fjsp_mul_v2r8(qq11,rinv11);
360 felec = _fjsp_mul_v2r8(velec,rinvsq11);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _fjsp_add_v2r8(velecsum,velec);
367 /* Update vectorial force */
368 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
369 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
370 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
372 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
373 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
374 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* COULOMB ELECTROSTATICS */
381 velec = _fjsp_mul_v2r8(qq12,rinv12);
382 felec = _fjsp_mul_v2r8(velec,rinvsq12);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _fjsp_add_v2r8(velecsum,velec);
389 /* Update vectorial force */
390 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
391 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
392 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
394 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
395 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
396 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* COULOMB ELECTROSTATICS */
403 velec = _fjsp_mul_v2r8(qq20,rinv20);
404 felec = _fjsp_mul_v2r8(velec,rinvsq20);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _fjsp_add_v2r8(velecsum,velec);
411 /* Update vectorial force */
412 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
413 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
414 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
416 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
417 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
418 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _fjsp_mul_v2r8(qq21,rinv21);
426 felec = _fjsp_mul_v2r8(velec,rinvsq21);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _fjsp_add_v2r8(velecsum,velec);
433 /* Update vectorial force */
434 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
435 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
436 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
438 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
439 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
440 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _fjsp_mul_v2r8(qq22,rinv22);
448 felec = _fjsp_mul_v2r8(velec,rinvsq22);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _fjsp_add_v2r8(velecsum,velec);
455 /* Update vectorial force */
456 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
457 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
458 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
460 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
461 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
462 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
464 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
466 /* Inner loop uses 279 flops */
473 j_coord_offsetA = DIM*jnrA;
475 /* load j atom coordinates */
476 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
477 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
479 /* Calculate displacement vector */
480 dx00 = _fjsp_sub_v2r8(ix0,jx0);
481 dy00 = _fjsp_sub_v2r8(iy0,jy0);
482 dz00 = _fjsp_sub_v2r8(iz0,jz0);
483 dx01 = _fjsp_sub_v2r8(ix0,jx1);
484 dy01 = _fjsp_sub_v2r8(iy0,jy1);
485 dz01 = _fjsp_sub_v2r8(iz0,jz1);
486 dx02 = _fjsp_sub_v2r8(ix0,jx2);
487 dy02 = _fjsp_sub_v2r8(iy0,jy2);
488 dz02 = _fjsp_sub_v2r8(iz0,jz2);
489 dx10 = _fjsp_sub_v2r8(ix1,jx0);
490 dy10 = _fjsp_sub_v2r8(iy1,jy0);
491 dz10 = _fjsp_sub_v2r8(iz1,jz0);
492 dx11 = _fjsp_sub_v2r8(ix1,jx1);
493 dy11 = _fjsp_sub_v2r8(iy1,jy1);
494 dz11 = _fjsp_sub_v2r8(iz1,jz1);
495 dx12 = _fjsp_sub_v2r8(ix1,jx2);
496 dy12 = _fjsp_sub_v2r8(iy1,jy2);
497 dz12 = _fjsp_sub_v2r8(iz1,jz2);
498 dx20 = _fjsp_sub_v2r8(ix2,jx0);
499 dy20 = _fjsp_sub_v2r8(iy2,jy0);
500 dz20 = _fjsp_sub_v2r8(iz2,jz0);
501 dx21 = _fjsp_sub_v2r8(ix2,jx1);
502 dy21 = _fjsp_sub_v2r8(iy2,jy1);
503 dz21 = _fjsp_sub_v2r8(iz2,jz1);
504 dx22 = _fjsp_sub_v2r8(ix2,jx2);
505 dy22 = _fjsp_sub_v2r8(iy2,jy2);
506 dz22 = _fjsp_sub_v2r8(iz2,jz2);
508 /* Calculate squared distance and things based on it */
509 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
510 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
511 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
512 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
513 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
514 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
515 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
516 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
517 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
519 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
520 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
521 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
522 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
523 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
524 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
525 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
526 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
527 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
529 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
530 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
531 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
532 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
533 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
534 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
535 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
536 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
537 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
539 fjx0 = _fjsp_setzero_v2r8();
540 fjy0 = _fjsp_setzero_v2r8();
541 fjz0 = _fjsp_setzero_v2r8();
542 fjx1 = _fjsp_setzero_v2r8();
543 fjy1 = _fjsp_setzero_v2r8();
544 fjz1 = _fjsp_setzero_v2r8();
545 fjx2 = _fjsp_setzero_v2r8();
546 fjy2 = _fjsp_setzero_v2r8();
547 fjz2 = _fjsp_setzero_v2r8();
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* COULOMB ELECTROSTATICS */
554 velec = _fjsp_mul_v2r8(qq00,rinv00);
555 felec = _fjsp_mul_v2r8(velec,rinvsq00);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
559 velecsum = _fjsp_add_v2r8(velecsum,velec);
563 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
565 /* Update vectorial force */
566 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
567 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
568 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
570 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
571 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
572 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 /* COULOMB ELECTROSTATICS */
579 velec = _fjsp_mul_v2r8(qq01,rinv01);
580 felec = _fjsp_mul_v2r8(velec,rinvsq01);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
584 velecsum = _fjsp_add_v2r8(velecsum,velec);
588 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
590 /* Update vectorial force */
591 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
592 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
593 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
595 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
596 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
597 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 /* COULOMB ELECTROSTATICS */
604 velec = _fjsp_mul_v2r8(qq02,rinv02);
605 felec = _fjsp_mul_v2r8(velec,rinvsq02);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
609 velecsum = _fjsp_add_v2r8(velecsum,velec);
613 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
615 /* Update vectorial force */
616 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
617 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
618 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
620 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
621 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
622 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 /* COULOMB ELECTROSTATICS */
629 velec = _fjsp_mul_v2r8(qq10,rinv10);
630 felec = _fjsp_mul_v2r8(velec,rinvsq10);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
634 velecsum = _fjsp_add_v2r8(velecsum,velec);
638 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
640 /* Update vectorial force */
641 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
642 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
643 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
645 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
646 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
647 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 /* COULOMB ELECTROSTATICS */
654 velec = _fjsp_mul_v2r8(qq11,rinv11);
655 felec = _fjsp_mul_v2r8(velec,rinvsq11);
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
659 velecsum = _fjsp_add_v2r8(velecsum,velec);
663 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
665 /* Update vectorial force */
666 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
667 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
668 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
670 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
671 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
672 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 /* COULOMB ELECTROSTATICS */
679 velec = _fjsp_mul_v2r8(qq12,rinv12);
680 felec = _fjsp_mul_v2r8(velec,rinvsq12);
682 /* Update potential sum for this i atom from the interaction with this j atom. */
683 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
684 velecsum = _fjsp_add_v2r8(velecsum,velec);
688 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
690 /* Update vectorial force */
691 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
692 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
693 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
695 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
696 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
697 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 /* COULOMB ELECTROSTATICS */
704 velec = _fjsp_mul_v2r8(qq20,rinv20);
705 felec = _fjsp_mul_v2r8(velec,rinvsq20);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
709 velecsum = _fjsp_add_v2r8(velecsum,velec);
713 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
715 /* Update vectorial force */
716 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
717 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
718 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
720 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
721 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
722 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 /* COULOMB ELECTROSTATICS */
729 velec = _fjsp_mul_v2r8(qq21,rinv21);
730 felec = _fjsp_mul_v2r8(velec,rinvsq21);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
734 velecsum = _fjsp_add_v2r8(velecsum,velec);
738 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
740 /* Update vectorial force */
741 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
742 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
743 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
745 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
746 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
747 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 /* COULOMB ELECTROSTATICS */
754 velec = _fjsp_mul_v2r8(qq22,rinv22);
755 felec = _fjsp_mul_v2r8(velec,rinvsq22);
757 /* Update potential sum for this i atom from the interaction with this j atom. */
758 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
759 velecsum = _fjsp_add_v2r8(velecsum,velec);
763 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
765 /* Update vectorial force */
766 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
767 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
768 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
770 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
771 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
772 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
774 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
776 /* Inner loop uses 279 flops */
779 /* End of innermost loop */
781 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
782 f+i_coord_offset,fshift+i_shift_offset);
785 /* Update potential energies */
786 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
788 /* Increment number of inner iterations */
789 inneriter += j_index_end - j_index_start;
791 /* Outer loop uses 19 flops */
794 /* Increment number of outer iterations */
797 /* Update outer/inner flops */
799 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
802 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
803 * Electrostatics interaction: Coulomb
804 * VdW interaction: None
805 * Geometry: Water3-Water3
806 * Calculate force/pot: Force
809 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
810 (t_nblist * gmx_restrict nlist,
811 rvec * gmx_restrict xx,
812 rvec * gmx_restrict ff,
813 t_forcerec * gmx_restrict fr,
814 t_mdatoms * gmx_restrict mdatoms,
815 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
816 t_nrnb * gmx_restrict nrnb)
818 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
819 * just 0 for non-waters.
820 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
821 * jnr indices corresponding to data put in the four positions in the SIMD register.
823 int i_shift_offset,i_coord_offset,outeriter,inneriter;
824 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
826 int j_coord_offsetA,j_coord_offsetB;
827 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
829 real *shiftvec,*fshift,*x,*f;
830 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
832 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
834 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
836 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
837 int vdwjidx0A,vdwjidx0B;
838 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
839 int vdwjidx1A,vdwjidx1B;
840 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
841 int vdwjidx2A,vdwjidx2B;
842 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
843 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
844 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
845 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
846 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
847 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
848 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
849 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
850 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
851 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
852 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
855 _fjsp_v2r8 dummy_mask,cutoff_mask;
856 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
857 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
858 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
865 jindex = nlist->jindex;
867 shiftidx = nlist->shift;
869 shiftvec = fr->shift_vec[0];
870 fshift = fr->fshift[0];
871 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
872 charge = mdatoms->chargeA;
874 /* Setup water-specific parameters */
875 inr = nlist->iinr[0];
876 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
877 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
878 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
880 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
881 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
882 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
883 qq00 = _fjsp_mul_v2r8(iq0,jq0);
884 qq01 = _fjsp_mul_v2r8(iq0,jq1);
885 qq02 = _fjsp_mul_v2r8(iq0,jq2);
886 qq10 = _fjsp_mul_v2r8(iq1,jq0);
887 qq11 = _fjsp_mul_v2r8(iq1,jq1);
888 qq12 = _fjsp_mul_v2r8(iq1,jq2);
889 qq20 = _fjsp_mul_v2r8(iq2,jq0);
890 qq21 = _fjsp_mul_v2r8(iq2,jq1);
891 qq22 = _fjsp_mul_v2r8(iq2,jq2);
893 /* Avoid stupid compiler warnings */
901 /* Start outer loop over neighborlists */
902 for(iidx=0; iidx<nri; iidx++)
904 /* Load shift vector for this list */
905 i_shift_offset = DIM*shiftidx[iidx];
907 /* Load limits for loop over neighbors */
908 j_index_start = jindex[iidx];
909 j_index_end = jindex[iidx+1];
911 /* Get outer coordinate index */
913 i_coord_offset = DIM*inr;
915 /* Load i particle coords and add shift vector */
916 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
917 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
919 fix0 = _fjsp_setzero_v2r8();
920 fiy0 = _fjsp_setzero_v2r8();
921 fiz0 = _fjsp_setzero_v2r8();
922 fix1 = _fjsp_setzero_v2r8();
923 fiy1 = _fjsp_setzero_v2r8();
924 fiz1 = _fjsp_setzero_v2r8();
925 fix2 = _fjsp_setzero_v2r8();
926 fiy2 = _fjsp_setzero_v2r8();
927 fiz2 = _fjsp_setzero_v2r8();
929 /* Start inner kernel loop */
930 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
933 /* Get j neighbor index, and coordinate index */
936 j_coord_offsetA = DIM*jnrA;
937 j_coord_offsetB = DIM*jnrB;
939 /* load j atom coordinates */
940 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
941 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
943 /* Calculate displacement vector */
944 dx00 = _fjsp_sub_v2r8(ix0,jx0);
945 dy00 = _fjsp_sub_v2r8(iy0,jy0);
946 dz00 = _fjsp_sub_v2r8(iz0,jz0);
947 dx01 = _fjsp_sub_v2r8(ix0,jx1);
948 dy01 = _fjsp_sub_v2r8(iy0,jy1);
949 dz01 = _fjsp_sub_v2r8(iz0,jz1);
950 dx02 = _fjsp_sub_v2r8(ix0,jx2);
951 dy02 = _fjsp_sub_v2r8(iy0,jy2);
952 dz02 = _fjsp_sub_v2r8(iz0,jz2);
953 dx10 = _fjsp_sub_v2r8(ix1,jx0);
954 dy10 = _fjsp_sub_v2r8(iy1,jy0);
955 dz10 = _fjsp_sub_v2r8(iz1,jz0);
956 dx11 = _fjsp_sub_v2r8(ix1,jx1);
957 dy11 = _fjsp_sub_v2r8(iy1,jy1);
958 dz11 = _fjsp_sub_v2r8(iz1,jz1);
959 dx12 = _fjsp_sub_v2r8(ix1,jx2);
960 dy12 = _fjsp_sub_v2r8(iy1,jy2);
961 dz12 = _fjsp_sub_v2r8(iz1,jz2);
962 dx20 = _fjsp_sub_v2r8(ix2,jx0);
963 dy20 = _fjsp_sub_v2r8(iy2,jy0);
964 dz20 = _fjsp_sub_v2r8(iz2,jz0);
965 dx21 = _fjsp_sub_v2r8(ix2,jx1);
966 dy21 = _fjsp_sub_v2r8(iy2,jy1);
967 dz21 = _fjsp_sub_v2r8(iz2,jz1);
968 dx22 = _fjsp_sub_v2r8(ix2,jx2);
969 dy22 = _fjsp_sub_v2r8(iy2,jy2);
970 dz22 = _fjsp_sub_v2r8(iz2,jz2);
972 /* Calculate squared distance and things based on it */
973 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
974 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
975 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
976 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
977 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
978 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
979 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
980 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
981 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
983 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
984 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
985 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
986 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
987 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
988 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
989 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
990 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
991 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
993 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
994 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
995 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
996 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
997 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
998 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
999 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1000 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1001 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1003 fjx0 = _fjsp_setzero_v2r8();
1004 fjy0 = _fjsp_setzero_v2r8();
1005 fjz0 = _fjsp_setzero_v2r8();
1006 fjx1 = _fjsp_setzero_v2r8();
1007 fjy1 = _fjsp_setzero_v2r8();
1008 fjz1 = _fjsp_setzero_v2r8();
1009 fjx2 = _fjsp_setzero_v2r8();
1010 fjy2 = _fjsp_setzero_v2r8();
1011 fjz2 = _fjsp_setzero_v2r8();
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 /* COULOMB ELECTROSTATICS */
1018 velec = _fjsp_mul_v2r8(qq00,rinv00);
1019 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1023 /* Update vectorial force */
1024 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1025 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1026 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1028 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1029 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1030 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 /* COULOMB ELECTROSTATICS */
1037 velec = _fjsp_mul_v2r8(qq01,rinv01);
1038 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1042 /* Update vectorial force */
1043 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1044 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1045 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1047 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1048 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1049 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 /* COULOMB ELECTROSTATICS */
1056 velec = _fjsp_mul_v2r8(qq02,rinv02);
1057 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1061 /* Update vectorial force */
1062 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1063 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1064 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1066 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1067 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1068 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 /* COULOMB ELECTROSTATICS */
1075 velec = _fjsp_mul_v2r8(qq10,rinv10);
1076 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1080 /* Update vectorial force */
1081 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1082 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1083 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1085 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1086 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1087 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 /* COULOMB ELECTROSTATICS */
1094 velec = _fjsp_mul_v2r8(qq11,rinv11);
1095 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1099 /* Update vectorial force */
1100 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1101 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1102 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1104 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1105 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1106 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* COULOMB ELECTROSTATICS */
1113 velec = _fjsp_mul_v2r8(qq12,rinv12);
1114 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1118 /* Update vectorial force */
1119 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1120 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1121 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1123 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1124 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1125 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* COULOMB ELECTROSTATICS */
1132 velec = _fjsp_mul_v2r8(qq20,rinv20);
1133 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1137 /* Update vectorial force */
1138 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1139 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1140 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1142 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1143 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1144 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 /* COULOMB ELECTROSTATICS */
1151 velec = _fjsp_mul_v2r8(qq21,rinv21);
1152 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1156 /* Update vectorial force */
1157 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1158 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1159 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1161 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1162 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1163 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* COULOMB ELECTROSTATICS */
1170 velec = _fjsp_mul_v2r8(qq22,rinv22);
1171 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1175 /* Update vectorial force */
1176 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1177 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1178 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1180 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1181 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1182 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1184 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1186 /* Inner loop uses 270 flops */
1189 if(jidx<j_index_end)
1193 j_coord_offsetA = DIM*jnrA;
1195 /* load j atom coordinates */
1196 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1197 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1199 /* Calculate displacement vector */
1200 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1201 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1202 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1203 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1204 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1205 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1206 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1207 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1208 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1209 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1210 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1211 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1212 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1213 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1214 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1215 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1216 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1217 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1218 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1219 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1220 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1221 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1222 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1223 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1224 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1225 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1226 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1228 /* Calculate squared distance and things based on it */
1229 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1230 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1231 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1232 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1233 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1234 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1235 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1236 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1237 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1239 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1240 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1241 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1242 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1243 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1244 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1245 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1246 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1247 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1249 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1250 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1251 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1252 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1253 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1254 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1255 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1256 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1257 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1259 fjx0 = _fjsp_setzero_v2r8();
1260 fjy0 = _fjsp_setzero_v2r8();
1261 fjz0 = _fjsp_setzero_v2r8();
1262 fjx1 = _fjsp_setzero_v2r8();
1263 fjy1 = _fjsp_setzero_v2r8();
1264 fjz1 = _fjsp_setzero_v2r8();
1265 fjx2 = _fjsp_setzero_v2r8();
1266 fjy2 = _fjsp_setzero_v2r8();
1267 fjz2 = _fjsp_setzero_v2r8();
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* COULOMB ELECTROSTATICS */
1274 velec = _fjsp_mul_v2r8(qq00,rinv00);
1275 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1279 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1281 /* Update vectorial force */
1282 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1283 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1284 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1286 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1287 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1288 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _fjsp_mul_v2r8(qq01,rinv01);
1296 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1300 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1302 /* Update vectorial force */
1303 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1304 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1305 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1307 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1308 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1309 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* COULOMB ELECTROSTATICS */
1316 velec = _fjsp_mul_v2r8(qq02,rinv02);
1317 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1321 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1323 /* Update vectorial force */
1324 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1325 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1326 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1328 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1329 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1330 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 /* COULOMB ELECTROSTATICS */
1337 velec = _fjsp_mul_v2r8(qq10,rinv10);
1338 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1342 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1344 /* Update vectorial force */
1345 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1346 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1347 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1349 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1350 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1351 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* COULOMB ELECTROSTATICS */
1358 velec = _fjsp_mul_v2r8(qq11,rinv11);
1359 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1363 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1365 /* Update vectorial force */
1366 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1367 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1368 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1370 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1371 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1372 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 /* COULOMB ELECTROSTATICS */
1379 velec = _fjsp_mul_v2r8(qq12,rinv12);
1380 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1384 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1386 /* Update vectorial force */
1387 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1388 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1389 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1391 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1392 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1393 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* COULOMB ELECTROSTATICS */
1400 velec = _fjsp_mul_v2r8(qq20,rinv20);
1401 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1405 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1407 /* Update vectorial force */
1408 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1409 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1410 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1412 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1413 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1414 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* COULOMB ELECTROSTATICS */
1421 velec = _fjsp_mul_v2r8(qq21,rinv21);
1422 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1426 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1428 /* Update vectorial force */
1429 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1430 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1431 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1433 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1434 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1435 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _fjsp_mul_v2r8(qq22,rinv22);
1443 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1447 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1449 /* Update vectorial force */
1450 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1451 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1452 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1454 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1455 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1456 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1458 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1460 /* Inner loop uses 270 flops */
1463 /* End of innermost loop */
1465 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1466 f+i_coord_offset,fshift+i_shift_offset);
1468 /* Increment number of inner iterations */
1469 inneriter += j_index_end - j_index_start;
1471 /* Outer loop uses 18 flops */
1474 /* Increment number of outer iterations */
1477 /* Update outer/inner flops */
1479 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);